2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 440805
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)CN1CC(CC1)N(C)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1cccc(c1)C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C19H27N5O2S/c1-14-5-4-6-16(11-14)26-10-8-18-21-22-19(27-18)20-17(25)13-24-9-7-15(12-24)23(2)3/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,20,22,25)
• InChIKey: SIOXDONDXMMMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319207
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3541737
• LogD (pH = 7.4): 0.15881114
• Log P: 1.6913867
• Molar Refractivity: 109.8836 cm^3
• Polarizability: 41.16339 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.17
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8